CID 23509770

5-methanesulfonamido-6-(2,4-difluorothiophenyl)-1-indanone

Structural Information

Molecular Formula
C16H13F2NO3S3
SMILES
CS(=O)(=O)NC1=C(C=C2C(=C1)CCC2=O)C3=C(C=C(C=C3)SF)SF
InChI
InChI=1S/C16H13F2NO3S3/c1-25(21,22)19-14-6-9-2-5-15(20)12(9)8-13(14)11-4-3-10(23-17)7-16(11)24-18/h3-4,6-8,19H,2,5H2,1H3
InChIKey
AMRQIDIFRRETOE-UHFFFAOYSA-N
Compound name
[3-fluorosulfanyl-4-[6-(methanesulfonamido)-3-oxo-1,2-dihydroinden-5-yl]phenyl] thiohypofluorite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

56
Patents

401.00256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.00984 185.1
[M+Na]+ 423.99178 195.0
[M-H]- 399.99528 188.9
[M+NH4]+ 419.03638 199.4
[M+K]+ 439.96572 186.3
[M+H-H2O]+ 383.99982 178.0
[M+HCOO]- 446.00076 190.0
[M+CH3COO]- 460.01641 218.7
[M+Na-2H]- 421.97723 185.4
[M]+ 401.00201 187.2
[M]- 401.00311 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe